flutriafol_CONF1_gas

Title:	flutriafol_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209026
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF1_gas
F	0.102552	0.953629	-1.919583
F	5.558245	-0.148367	-0.098160
O	-0.187879	-1.070869	1.781441
N	-2.125699	-1.559492	-0.370824
N	-2.701153	-1.853978	0.799843
N	-4.252669	-1.250864	-0.691895
C	-0.025064	-0.595371	0.473482
C	-0.691329	-1.580743	-0.512044
C	1.478509	-0.496732	0.256550
C	-0.652492	0.790796	0.305975
C	2.173532	-1.226001	-0.696561
C	2.199149	0.352175	1.093144
C	-0.552333	1.503387	-0.881450
C	-1.339682	1.405644	1.345940
C	3.551754	-1.116097	-0.824621
C	3.571729	0.476706	0.981200
C	-1.097162	2.758011	-1.056856
C	-1.901085	2.665927	1.198900
C	-3.067345	-1.191649	-1.246208
C	4.231071	-0.264104	0.018394
C	-1.780678	3.343643	-0.002426
C	-3.976648	-1.654804	0.560088
H	-0.467688	-1.337399	-1.547558
H	-0.330558	-2.591602	-0.312438
H	1.662122	-1.901031	-1.368782
H	1.680981	0.932923	1.844689
H	-1.423961	0.894861	2.294380
H	-1.096502	-1.398986	1.882936
H	4.087083	-1.686332	-1.571277
H	4.125199	1.139758	1.631988
H	-0.981721	3.265246	-2.005376
H	-2.429949	3.116255	2.027703
H	-2.845828	-0.897284	-2.260498
H	-2.213885	4.326981	-0.124627
H	-4.729382	-1.811584	1.316383

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C13	1.344927
F2	C20	1.337300
O3	C7	1.401201
O3	H28	0.971369
N4	C8	1.441462
N4	N5	1.337285
N4	C19	1.337274
N5	C22	1.313027
N6	C22	1.344179
N6	C19	1.309871
C7	C8	1.544710
C7	C10	1.530746
C7	C9	1.522341
C8	H24	1.091712
C8	H23	1.086978
C9	C12	1.392787
C9	C11	1.386835
C10	C14	1.389890
C10	C13	1.388451
C11	C15	1.388515
C11	H25	1.081243
C12	C16	1.382756
C12	H26	1.081936
C13	C17	1.379017
C14	C18	1.387482
C14	H27	1.080528
C15	C20	1.377693
C15	H29	1.081314
C16	C20	1.382218
C16	H30	1.081431
C17	C21	1.386356
C17	H31	1.081806
C18	C21	1.384551
C18	H32	1.081391
C19	H33	1.079122
C21	H34	1.081460
C22	H35	1.078504

Total SCF energy

	Value	Units
Total Energy	-1056.77537420	Eh
Nuclear Repulsion	1815.85560686	Eh
Electronic Energy	-2872.63098107	Eh
One Electron Energy	-5050.10389625	Eh
Two Electron Energy	2177.47291518	Eh
Potential Energy	-2109.40584288	Eh
Kinetic Energy	1052.63046868	Eh
Virial Ratio	2.00393766
Dispersion correction	-0.018978725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88064	9.57207	-0.30857
y	1.24040	-0.90316	0.33724
z	3.57361	-3.94112	-0.36751
μ [Debye]			1.49083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.7753742	Eh
Final Single Point Energy	-1056.79435293
Nuclear Repulsion	1815.85560686	Eh
Dispersion correction	-0.018978725	Eh

Report data

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